1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)piperazine

• ChemBase编号: 743085
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(C(=O)N2CCN(Cc3cc4c(OCO4)cc3)CC2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O4/c1-12-16(22-10-18-12)17(21)20-6-4-19(5-7-20)9-13-2-3-14-15(8-13)24-11-23-14/h2-3,8,10H,4-7,9,11H2,1H3
• InChIKey: YWBWTSOGIBSMSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)piperazine
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(4-methyl-1,3-oxazole-5-carbonyl)piperazine
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methyl-1,3-oxazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.03165941
• LogD (pH = 7.4): 0.44800156
• Log P: 0.45932707
• 摩尔折射率: 86.5378 cm^3
• 极化性: 33.033646 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.01
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 3